< Back to small molecule database

US10172858, Table 2.42

E3L014045
Internal ID: BDB014045
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB014045/BDB014045.sdf
Basic Properties
Compound ID
E3L014045
Internal ID
BDB014045
Molecular formula
C18H18N6O2
Molecular weight
350.382000
Exact mass
350.149124
XLogP
2.6139
TPSA
114.8700
HBA / HBD
6 / 3
Rotatable bonds
2
Heavy atoms / rings
26 / 5
Activity summary
IC50 < 5.00000000 nM
1 activity record(s) imported
InChIKey
BSAIWOVMAFXWGG-UHFFFAOYSA-N
SMILES
Nc1ncnc2c1c(-c1cc3cc(O)ccc3[nH]1)nn2C1CCOCC1
Aliases
BDBM315547 (preferred) US10172858, Table 2.42 (source_name) BDBM315547 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9BVC4 MLST8;GBL;LST8
Target of rapamycin complex subunit LST8		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM315547 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM315547 Open - 10.7270/Q2ZG6XB2 PMID: 35688004
PubChem CID136088604 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1c(-c1cc3cc(O)ccc3[nH]1)nn2C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014045/BDB014045.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014045/BDB014045.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014045/BDB014045.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014045/BDB014045.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014045/BDB014045.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM315547 IC50 <5 nM Very high DOI: 10.7270/Q2ZG6XB2
PMID: 35688004 		1